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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
Between 15 February 2012 and 03 March 2012.
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
equivalent or similar to guideline
Guideline:
EU Method A.8 (Partition Coefficient)
Version / remarks:
- using the shake-flask method, designed to be compatible with Method A8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 107 of the OECD Guidelines for Testing of Chemicals, 27 July 1995.
Deviations:
no
Qualifier:
equivalent or similar to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Version / remarks:
using the shake-flask method, designed to be compatible with Method A8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 107 of the OECD Guidelines for Testing of Chemicals, 27 July 1995.
Deviations:
no
GLP compliance:
yes
Type of method:
shake-flask method to: flask method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
172
Temp.:
22.8 °C
Remarks on result:
other: The partition coefficient of the test item has been determined to be 172 at 22.8 ± 1.0 °C, log10 Pow 2.23.
Details on results:
Due to the tabular nature of this information & to retain the integrity & coherence of the original Harlan Laboratories Ltd. Study report please see section “Any other information on results incl. tables”

Results

Preliminary assessment

The log10Powwas calculated to be:    3.64. The full KOWWIN calculation is presented in Appendix 3 - Attachment 2.

Please see Attachment 3 for the Typical Chromatography.

The mean peak are asobtained for the standard, stock and sample solutions are shown in the following two tables:

 

Table 3.12 – Organic Phase

 

Solution

Mean PeakArea

Standard 41.0 mg/L

5.9154 x 106

Standard 40.8 mg/L

5.7112 x 106

Sample 1

5.4480 x 106

Sample 2

5.4327 x 106

Sample 3

5.3603 x 106

Sample 4

5.4458 x 106

Sample 5

5.3423 x 106

Sample 6

5.4337 x 106

Stock solution A

5.6138 x 106

Stock solution B

5.5347 x 106

 

Table 3.13– Aqueous Phase

 

Solution

Mean PeakArea

Standard 5.10 mg/L

7.1811 x 105

Standard 5.09 mg/L

7.2396 x 105

Sample 1

1.6659 x 105

Sample 2

1.8634 x 105

Sample 3

1.8534 x 105

Sample 4

1.8529 x 105

Sample 5

1.3520 x 105

Sample 6

1.1427 x 105

 


 

The analysed concentration (mg/L) and weights (mg) for the respective phases are shown in the following table:

 

Table 3.14

 

Sample Number

Organic Phase

Aqueous Phase

% Recovery

Analysed Concentration (mg/L)

Weight (mg)†

Analysed Concentration (mg/L)

Weight (mg)†

pH

1

383

28.7

2.35

0.176

6.8

98.3

2

382

28.7

2.63

0.197

7.3

98.1

3

377

13.9

2.62

0.194

7.3

97.5

4

383

17.2

2.62

0.236

7.2

99.0

5

376

10.5

1.91

0.214

7.1

97.8

6

382

8.41

1.61

0.142

7.3

99.1

 

pH of n-octanol saturated water:       6.9
Temperature:                                     22.8 ± 1.0 °C

 

The partition coefficient determined for each sample is shown in the following table:

 

Table 3.15

 

Sample Number

Organic/Aqueous Volume Ratio

Partition Coefficient

Log10Pow

Mean Partition Coefficient

1

1:1

163

2.21

154

2

145

2.16

3

1:2

144

2.16

145

4

146

2.17

5

1:4

197

2.29

217

6

237

2.37

 

Mean Pow : 172                      log10Pow: 2.23                       Powstandard deviation : 37.6

† From analysis of the respective phase

 

   

Validation

Organic phases: The linearity of the detector response with respect to concentration was assessed over the concentration range of 0 to 102 mg/L. This was satisfactory with a correlation coefficient (r2) of 1.000 being obtained.

 

Aqueous phases: The linearity of the detector response with respect to concentration was assessed over the concentration range of 0 to 22 mg/L. This was satisfactory with a correlation coefficient (r2) of 1.000 being obtained.

 

Conclusions:
The partition coefficient of the test item has been determined to be 172 at 22.8 ± 1.0 °C, log10 Pow 2.23.
Executive summary:

The determination was carried out using the shake-flask method, designed to be compatible with Method A8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 107 of the OECD Guidelines for Testing of Chemicals, 27 July 1995.

A preliminary assessment of the partition coefficient was calculated based on fragment constant methodology using KOWWIN v1.67a (Sept 2008) © 2000 U.S. Environmental Protection Agency based on information on the test item provided by the Sponsor.

 

The calculation method is based on the theoretical fragmentation of the molecule into substructures for which reliable log Powincrements are known. The log Powis obtained by summing the fragment values and the correction terms for intramolecular interactions.

To conclude the partition coefficient of the test item has been determined to be 172 at 22.8±1.0°C,
log10Pow2.23.

Description of key information

The partition coefficient of the test item has been determined to be 172 at 22.8 ± 1.0 °C, the log10 Pow is 2.23.

Key value for chemical safety assessment

Log Kow (Log Pow):
2.23
at the temperature of:
22.8 °C

Additional information